W18
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C8 | sing | 1.39Å | 1.37Å | |
| C8 | C7 | doub | 1.39Å | 1.40Å | Aromatic |
| C8 | C9 | sing | 1.39Å | 1.37Å | Aromatic |
| C7 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C9 | C10 | doub | 1.38Å | 1.37Å | Aromatic |
| C6 | C5 | doub | 1.40Å | 1.36Å | Aromatic |
| C10 | C5 | sing | 1.40Å | 1.36Å | Aromatic |
| C5 | C4 | sing | 1.48Å | 1.47Å | |
| C4 | O1 | doub | 1.22Å | 1.21Å | |
| C4 | N | sing | 1.35Å | 1.39Å | |
| N | C2 | sing | 1.47Å | 1.48Å | |
| O | C3 | sing | 1.43Å | 1.37Å | |
| C3 | C2 | sing | 1.53Å | 1.52Å | |
| C2 | C1 | sing | 1.53Å | 1.54Å | |
| C1 | C | sing | 1.53Å | 1.52Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| N1 | H2 | sing | 0.97Å | 1.00Å | |
| C7 | H3 | sing | 1.08Å | 1.08Å | |
| C9 | H4 | sing | 1.08Å | 1.08Å | |
| C1 | H5 | sing | 1.09Å | 1.10Å | |
| C1 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H7 | sing | 1.08Å | 1.08Å | |
| C3 | H8 | sing | 1.09Å | 1.10Å | |
| C3 | H9 | sing | 1.09Å | 1.10Å | |
| C2 | H10 | sing | 1.09Å | 1.10Å | |
| N | H11 | sing | 0.97Å | 1.00Å | |
| O | H12 | sing | 0.97Å | 0.95Å | |
| C | H13 | sing | 1.09Å | 1.10Å | |
| C | H14 | sing | 1.09Å | 1.10Å | |
| C | H15 | sing | 1.09Å | 1.10Å | |
| C10 | H16 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C8 | C7 | 122.7° | 120.0° |
| N1 | C8 | C9 | 118.5° | 119.9° |
| C8 | N1 | H1 | 109.5° | 120.0° |
| C8 | N1 | H2 | 109.5° | 120.0° |
| C7 | C8 | C9 | 118.7° | 120.1° |
| C8 | C7 | C6 | 119.6° | 120.1° |
| C8 | C7 | H3 | 120.2° | 119.9° |
| C8 | C9 | C10 | 120.3° | 120.1° |
| C8 | C9 | H4 | 119.9° | 120.0° |
| C7 | C6 | C5 | 120.7° | 119.9° |
| C6 | C7 | H3 | 120.2° | 120.0° |
| C7 | C6 | H7 | 119.6° | 120.1° |
| C9 | C10 | C5 | 121.2° | 119.9° |
| C10 | C9 | H4 | 119.9° | 119.9° |
| C9 | C10 | H16 | 119.4° | 120.0° |
| C6 | C5 | C10 | 119.4° | 119.9° |
| C6 | C5 | C4 | 121.6° | 120.0° |
| C5 | C6 | H7 | 119.7° | 120.0° |
| C10 | C5 | C4 | 119.0° | 120.1° |
| C5 | C10 | H16 | 119.4° | 120.1° |
| C5 | C4 | O1 | 122.4° | 120.0° |
| C5 | C4 | N | 117.0° | 120.0° |
| O1 | C4 | N | 120.5° | 120.0° |
| C4 | N | C2 | 123.5° | 120.0° |
| C4 | N | H11 | 118.2° | 120.0° |
| N | C2 | C3 | 111.1° | 109.4° |
| N | C2 | C1 | 111.1° | 109.5° |
| N | C2 | H10 | 108.4° | 109.4° |
| C2 | N | H11 | 118.2° | 120.0° |
| O | C3 | C2 | 106.0° | 109.5° |
| O | C3 | H8 | 110.3° | 109.5° |
| O | C3 | H9 | 110.3° | 109.5° |
| C3 | O | H12 | 109.5° | 114.0° |
| C3 | C2 | C1 | 110.6° | 109.5° |
| C2 | C3 | H8 | 110.4° | 109.4° |
| C2 | C3 | H9 | 110.3° | 109.5° |
| C3 | C2 | H10 | 107.8° | 109.5° |
| C2 | C1 | C | 109.9° | 109.5° |
| C2 | C1 | H5 | 109.3° | 109.4° |
| C2 | C1 | H6 | 109.3° | 109.5° |
| C1 | C2 | H10 | 107.7° | 109.5° |
| C | C1 | H5 | 109.4° | 109.5° |
| C | C1 | H6 | 109.4° | 109.5° |
| C1 | C | H13 | 109.5° | 109.5° |
| C1 | C | H14 | 109.5° | 109.5° |
| C1 | C | H15 | 109.5° | 109.5° |
| H1 | N1 | H2 | 109.4° | 120.0° |
| H5 | C1 | H6 | 109.5° | 109.5° |
| H8 | C3 | H9 | 109.5° | 109.5° |
| H13 | C | H14 | 109.4° | 109.4° |
| H13 | C | H15 | 109.5° | 109.5° |
| H14 | C | H15 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C8 | C7 | C9 | 178.1° | 180.0° |
| N1 | C8 | C7 | C6 | 177.2° | 180.0° |
| N1 | C8 | C9 | C10 | 177.2° | 180.0° |
| C8 | N1 | H1 | H2 | 120.0° | 179.8° |
| N1 | C8 | C7 | H3 | 2.8° | 0.3° |
| N1 | C8 | C9 | H4 | 2.8° | 0.0° |
| C8 | C7 | C6 | H3 | 180.0° | 179.7° |
| C7 | C8 | C9 | C10 | 1.0° | 0.0° |
| C8 | C7 | C6 | C5 | 0.1° | 0.3° |
| C7 | C8 | N1 | H1 | 180.0° | 0.0° |
| C7 | C8 | N1 | H2 | 60.0° | 179.8° |
| C7 | C8 | C9 | H4 | 179.0° | 180.0° |
| C8 | C7 | C6 | H7 | 179.9° | 179.7° |
| C9 | C8 | C7 | C6 | 1.0° | 0.0° |
| C8 | C9 | C10 | H4 | 180.0° | 180.0° |
| C8 | C9 | C10 | C5 | 0.1° | 0.3° |
| C9 | C8 | N1 | H1 | 1.9° | 180.0° |
| C9 | C8 | N1 | H2 | 118.2° | 0.3° |
| C9 | C8 | C7 | H3 | 179.0° | 179.7° |
| C8 | C9 | C10 | H16 | 179.9° | 180.0° |
| C7 | C6 | C5 | H7 | 180.0° | 180.0° |
| C7 | C6 | C5 | C10 | 1.2° | 0.6° |
| C7 | C6 | C5 | C4 | 176.4° | 180.0° |
| C9 | C10 | C5 | C6 | 1.2° | 0.5° |
| C9 | C10 | C5 | H16 | 180.0° | 179.7° |
| C9 | C10 | C5 | C4 | 176.4° | 180.0° |
| C6 | C5 | C10 | C4 | 177.6° | 179.4° |
| C6 | C5 | C4 | O1 | 14.5° | 0.0° |
| C6 | C5 | C4 | N | 165.3° | 180.0° |
| C5 | C6 | C7 | H3 | 179.9° | 180.0° |
| C6 | C5 | C10 | H16 | 178.8° | 179.7° |
| C10 | C5 | C4 | O1 | 167.9° | 179.5° |
| C10 | C5 | C4 | N | 12.3° | 0.6° |
| C5 | C10 | C9 | H4 | 179.9° | 179.7° |
| C10 | C5 | C6 | H7 | 178.8° | 179.5° |
| C5 | C4 | O1 | N | 179.8° | 179.9° |
| C5 | C4 | N | C2 | 178.9° | 180.0° |
| C4 | C5 | C6 | H7 | 3.7° | 0.0° |
| C5 | C4 | N | H11 | 1.1° | 0.1° |
| C4 | C5 | C10 | H16 | 3.6° | 0.3° |
| O1 | C4 | N | C2 | 0.9° | 0.1° |
| O1 | C4 | N | H11 | 179.1° | 180.0° |
| C4 | N | C2 | H11 | 180.0° | 179.9° |
| C4 | N | C2 | C3 | 58.3° | 85.1° |
| C4 | N | C2 | C1 | 65.2° | 155.0° |
| C4 | N | C2 | H10 | 176.6° | 34.9° |
| N | C2 | C3 | O | 81.7° | 65.0° |
| N | C2 | C3 | C1 | 123.9° | 120.0° |
| N | C2 | C3 | H10 | 118.7° | 120.0° |
| N | C2 | C1 | H10 | 118.6° | 120.0° |
| N | C2 | C1 | C | 63.2° | 65.0° |
| N | C2 | C1 | H5 | 176.7° | 175.0° |
| N | C2 | C1 | H6 | 56.8° | 55.0° |
| N | C2 | C3 | H8 | 158.9° | 175.0° |
| N | C2 | C3 | H9 | 37.7° | 55.0° |
| O | C3 | C2 | H8 | 119.4° | 120.0° |
| O | C3 | C2 | H9 | 119.4° | 120.0° |
| O | C3 | C2 | C1 | 154.4° | 55.0° |
| O | C3 | H8 | H9 | 121.6° | 120.0° |
| O | C3 | C2 | H10 | 37.0° | 175.0° |
| C3 | C2 | C1 | H10 | 117.5° | 120.1° |
| C3 | C2 | C1 | C | 172.9° | 175.0° |
| C3 | C2 | C1 | H5 | 52.9° | 55.0° |
| C3 | C2 | C1 | H6 | 67.0° | 65.0° |
| C2 | C3 | H8 | H9 | 121.6° | 120.0° |
| C3 | C2 | N | H11 | 121.7° | 95.0° |
| C2 | C3 | O | H12 | 180.0° | 180.0° |
| C2 | C1 | C | H5 | 120.1° | 120.0° |
| C2 | C1 | C | H6 | 120.0° | 120.0° |
| C2 | C1 | H5 | H6 | 119.8° | 120.0° |
| C1 | C2 | C3 | H8 | 35.0° | 65.1° |
| C1 | C2 | C3 | H9 | 86.1° | 175.0° |
| C1 | C2 | N | H11 | 114.7° | 25.0° |
| C2 | C1 | C | H13 | 180.0° | 60.0° |
| C2 | C1 | C | H14 | 60.0° | 60.0° |
| C2 | C1 | C | H15 | 60.0° | 179.9° |
| C | C1 | H5 | H6 | 119.8° | 120.0° |
| C | C1 | C2 | H10 | 55.4° | 54.9° |
| C1 | C | H13 | H14 | 120.0° | 120.1° |
| C1 | C | H13 | H15 | 120.0° | 120.1° |
| C1 | C | H14 | H15 | 120.0° | 120.0° |
| H3 | C7 | C6 | H7 | 0.1° | 0.0° |
| H4 | C9 | C10 | H16 | 0.1° | 0.0° |
| H5 | C1 | C2 | H10 | 64.7° | 65.0° |
| H5 | C1 | C | H13 | 59.9° | 180.0° |
| H5 | C1 | C | H14 | 179.9° | 60.0° |
| H5 | C1 | C | H15 | 60.1° | 60.0° |
| H6 | C1 | C2 | H10 | 175.4° | 175.0° |
| H6 | C1 | C | H13 | 59.9° | 60.0° |
| H6 | C1 | C | H14 | 60.0° | 180.0° |
| H6 | C1 | C | H15 | 180.0° | 60.0° |
| H8 | C3 | C2 | H10 | 82.4° | 55.0° |
| H8 | C3 | O | H12 | 60.5° | 60.0° |
| H9 | C3 | C2 | H10 | 156.4° | 65.0° |
| H9 | C3 | O | H12 | 60.6° | 60.0° |
| H10 | C2 | N | H11 | 3.4° | 145.0° |
| H13 | C | H14 | H15 | 120.0° | 119.9° |
